1-(3-hydroxypyrrolidin-1-yl)-2-[[(1S)-4-[2-(3-isocyano-4-propan-2-yloxyphenyl)-1,3-thiazol-5-yl]-2,3-dihydro-1H-inden-1-yl]amino]ethanone

C28H30N4O3S — CID 140633483

About 1-(3-hydroxypyrrolidin-1-yl)-2-[[(1S)-4-[2-(3-isocyano-4-propan-2-yloxyphenyl)-1,3-thiazol-5-yl]-2,3-dihydro-1H-inden-1-yl]amino]ethanone

1-(3-hydroxypyrrolidin-1-yl)-2-[[(1S)-4-[2-(3-isocyano-4-propan-2-yloxyphenyl)-1,3-thiazol-5-yl]-2,3-dihydro-1H-inden-1-yl]amino]ethanone (PubChem CID 140633483) has the molecular formula C28H30N4O3S and a molecular weight of 502.64 g/mol. Its IUPAC name is 1-(3-hydroxypyrrolidin-1-yl)-2-[[(1S)-4-[2-(3-isocyano-4-propan-2-yloxyphenyl)-1,3-thiazol-5-yl]-2,3-dihydro-1H-inden-1-yl]amino]ethanone.

Molecular Properties

• Compound Name: 1-(3-hydroxypyrrolidin-1-yl)-2-[[(1S)-4-[2-(3-isocyano-4-propan-2-yloxyphenyl)-1,3-thiazol-5-yl]-2,3-dihydro-1H-inden-1-yl]amino]ethanone
• PubChem CID: 140633483
• Molecular Formula: C28H30N4O3S
• Molecular Weight: 502.64 g/mol
• Exact Mass: 502.20
• IUPAC Name: 1-(3-hydroxypyrrolidin-1-yl)-2-[[(1S)-4-[2-(3-isocyano-4-propan-2-yloxyphenyl)-1,3-thiazol-5-yl]-2,3-dihydro-1H-inden-1-yl]amino]ethanone
• SMILES: [C-]#[N+]c1cc(-c2ncc(-c3cccc4c3CC[C@@H]4NCC(=O)N3CCC(O)C3)s2)ccc1OC(C)C
• InChI: InChI=1S/C28H30N4O3S/c1-17(2)35-25-10-7-18(13-24(25)29-3)28-31-14-26(36-28)22-6-4-5-21-20(22)8-9-23(21)30-15-27(34)32-12-11-19(33)16-32/h4-7,10,13-14,17,19,23,30,33H,8-9,11-12,15-16H2,1-2H3/t19?,23-/m0/s1
• InChIKey: OEAFXOHTYLSAGT-BVHINDKJSA-N
• XLogP: 4.99
• TPSA: 79.05 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	502.64
LogP ≤ 5	4.99
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-(3-hydroxypyrrolidin-1-yl)-2-[[(1S)-4-[2-(3-isocyano-4-propan-2-yloxyphenyl)-1,3-thiazol-5-yl]-2,3-dihydro-1H-inden-1-yl]amino]ethanone?

The IUPAC name of 1-(3-hydroxypyrrolidin-1-yl)-2-[[(1S)-4-[2-(3-isocyano-4-propan-2-yloxyphenyl)-1,3-thiazol-5-yl]-2,3-dihydro-1H-inden-1-yl]amino]ethanone (CID 140633483) is 1-(3-hydroxypyrrolidin-1-yl)-2-[[(1S)-4-[2-(3-isocyano-4-propan-2-yloxyphenyl)-1,3-thiazol-5-yl]-2,3-dihydro-1H-inden-1-yl]amino]ethanone.

What is the SMILES notation for 1-(3-hydroxypyrrolidin-1-yl)-2-[[(1S)-4-[2-(3-isocyano-4-propan-2-yloxyphenyl)-1,3-thiazol-5-yl]-2,3-dihydro-1H-inden-1-yl]amino]ethanone?

The canonical SMILES for 1-(3-hydroxypyrrolidin-1-yl)-2-[[(1S)-4-[2-(3-isocyano-4-propan-2-yloxyphenyl)-1,3-thiazol-5-yl]-2,3-dihydro-1H-inden-1-yl]amino]ethanone is [C-]#[N+]c1cc(-c2ncc(-c3cccc4c3CC[C@@H]4NCC(=O)N3CCC(O)C3)s2)ccc1OC(C)C.

What is the InChIKey of 1-(3-hydroxypyrrolidin-1-yl)-2-[[(1S)-4-[2-(3-isocyano-4-propan-2-yloxyphenyl)-1,3-thiazol-5-yl]-2,3-dihydro-1H-inden-1-yl]amino]ethanone?

The InChIKey is OEAFXOHTYLSAGT-BVHINDKJSA-N. The full InChI is InChI=1S/C28H30N4O3S/c1-17(2)35-25-10-7-18(13-24(25)29-3)28-31-14-26(36-28)22-6-4-5-21-20(22)8-9-23(21)30-15-27(34)32-12-11-19(33)16-32/h4-7,10,13-14,17,19,23,30,33H,8-9,11-12,15-16H2,1-2H3/t19?,23-/m0/s1.

What are the key properties of 1-(3-hydroxypyrrolidin-1-yl)-2-[[(1S)-4-[2-(3-isocyano-4-propan-2-yloxyphenyl)-1,3-thiazol-5-yl]-2,3-dihydro-1H-inden-1-yl]amino]ethanone?

1-(3-hydroxypyrrolidin-1-yl)-2-[[(1S)-4-[2-(3-isocyano-4-propan-2-yloxyphenyl)-1,3-thiazol-5-yl]-2,3-dihydro-1H-inden-1-yl]amino]ethanone has a molecular weight of 502.64 g/mol, XLogP of 4.99, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(3-hydroxypyrrolidin-1-yl)-2-[[(1S)-4-[2-(3-isocyano-4-propan-2-yloxyphenyl)-1,3-thiazol-5-yl]-2,3-dihydro-1H-inden-1-yl]amino]ethanone is sourced from PubChem (CID 140633483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).